DocumentCode
1936831
Title
First-principle electronic properties of ZrO2 and HfO2 crystals under external electric field
Author
Egami, S. ; Nakamura, K. ; Tachibana, A.
Author_Institution
Dept. of Eng. Phys. & Mech., Kyoto Univ., Japan
fYear
2001
fDate
1-2 Nov. 2001
Firstpage
234
Lastpage
237
Abstract
We have calculated the dielectric properties of ZrO/sub 2/ and HfO/sub 2/ crystals based on the regional density functional theory using first-principle calculations which enables us to calculate the finite temperature electronic structures under external electric fields and electronic currents. The dielectric constant of ZrO/sub 2/ and HfO/sub 2/ crystals can be estimated by using the wave functions under the condition of no external electric field using perturbation theory. Properties of ZrO/sub 2/ and HfO/sub 2/ as excellent dielectric materials can be demonstrated in terms of this first-principles approach.
Keywords
ab initio calculations; band structure; density functional theory; dielectric materials; exchange interactions (electron); ground states; hafnium compounds; permittivity; perturbation theory; zirconium compounds; HfO/sub 2/; ZrO/sub 2/; dielectric constant; dielectric properties; external electric field; finite temperature electronic structures; first-principle electronic properties; perturbation theory; regional density functional theory; Crystalline materials; Crystals; Density functional theory; Dielectric materials; Electrons; Hafnium oxide; High K dielectric materials; Quantum mechanics; Silicon; Zirconium;
fLanguage
English
Publisher
ieee
Conference_Titel
Gate Insulator, 2001. IWGI 2001. Extended Abstracts of International Workshop on
Conference_Location
Tokyo, Japan
Print_ISBN
4-89114-021-6
Type
conf
DOI
10.1109/IWGI.2001.967592
Filename
967592
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